(3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one

C17H13FN2O5S — CID 6519197

IUPAC(3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCNc1ccc(/C=C2\CS(=O)(=O)c3ccc(F)cc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13FN2O5S/c1-19-14-4-2-10(7-15(14)20(22)23)6-11-9-26(24,25)16-5-3-12(18)8-13(16)17(11)21/h2-8,19H,9H2,1H3/b11-6+
InChIKeyQBXDMAVXDDHPEB-IZZDOVSWSA-N
MW376.37 g/mol
LogP2.83
Rot. Bonds3

About (3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one

(3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one (PubChem CID 6519197) has the molecular formula C17H13FN2O5S and a molecular weight of 376.37 g/mol. Its IUPAC name is (3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
PubChem CID6519197
Molecular FormulaC17H13FN2O5S
Molecular Weight376.37 g/mol
Exact Mass376.05
IUPAC Name(3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCNc1ccc(/C=C2\CS(=O)(=O)c3ccc(F)cc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13FN2O5S/c1-19-14-4-2-10(7-15(14)20(22)23)6-11-9-26(24,25)16-5-3-12(18)8-13(16)17(11)21/h2-8,19H,9H2,1H3/b11-6+
InChIKeyQBXDMAVXDDHPEB-IZZDOVSWSA-N
XLogP2.83
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The IUPAC name of (3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one (CID 6519197) is (3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one.
What is the SMILES notation for (3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The canonical SMILES for (3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one is CNc1ccc(/C=C2\CS(=O)(=O)c3ccc(F)cc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The InChIKey is QBXDMAVXDDHPEB-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H13FN2O5S/c1-19-14-4-2-10(7-15(14)20(22)23)6-11-9-26(24,25)16-5-3-12(18)8-13(16)17(11)21/h2-8,19H,9H2,1H3/b11-6+.
What are the key properties of (3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
(3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one has a molecular weight of 376.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 6519197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).